4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-5-pyrrolidin-1-yl-2-(sulfamoylamino)pyrido[3,4-d]pyrimidine

C20H23F3N8O2S — CID 170172078

IUPAC4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-5-pyrrolidin-1-yl-2-(sulfamoylamino)pyrido[3,4-d]pyrimidine
SMILESCC(Nc1nc(NS(N)(=O)=O)nc2cncc(N3CCCC3)c12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C20H23F3N8O2S/c1-11(12-6-13(20(21,22)23)8-14(24)7-12)27-18-17-15(28-19(29-18)30-34(25,32)33)9-26-10-16(17)31-4-2-3-5-31/h6-11H,2-5,24H2,1H3,(H2,25,32,33)(H2,27,28,29,30)
InChIKeyXKSKIZQZWAYQDG-UHFFFAOYSA-N
MW496.52 g/mol
LogP3.01
Rot. Bonds6

About 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-5-pyrrolidin-1-yl-2-(sulfamoylamino)pyrido[3,4-d]pyrimidine

4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-5-pyrrolidin-1-yl-2-(sulfamoylamino)pyrido[3,4-d]pyrimidine (PubChem CID 170172078) has the molecular formula C20H23F3N8O2S and a molecular weight of 496.52 g/mol. Its IUPAC name is 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-5-pyrrolidin-1-yl-2-(sulfamoylamino)pyrido[3,4-d]pyrimidine.

Molecular Properties

Compound Name4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-5-pyrrolidin-1-yl-2-(sulfamoylamino)pyrido[3,4-d]pyrimidine
PubChem CID170172078
Molecular FormulaC20H23F3N8O2S
Molecular Weight496.52 g/mol
Exact Mass496.16
IUPAC Name4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-5-pyrrolidin-1-yl-2-(sulfamoylamino)pyrido[3,4-d]pyrimidine
SMILESCC(Nc1nc(NS(N)(=O)=O)nc2cncc(N3CCCC3)c12)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C20H23F3N8O2S/c1-11(12-6-13(20(21,22)23)8-14(24)7-12)27-18-17-15(28-19(29-18)30-34(25,32)33)9-26-10-16(17)31-4-2-3-5-31/h6-11H,2-5,24H2,1H3,(H2,25,32,33)(H2,27,28,29,30)
InChIKeyXKSKIZQZWAYQDG-UHFFFAOYSA-N
XLogP3.01
TPSA152.15 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-5-pyrrolidin-1-yl-2-(sulfamoylamino)pyrido[3,4-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-N-[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]acetamide;hydrochloride
CID 175865743
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(azetidin-1-yl)-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine
CID 176726156
4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-6-(4-fluoropiperidin-1-yl)-2-N-methylpyrido[3,4-d]pyrimidine-2,4-diamine
CID 176726100
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-4-amine
CID 176726175
4-N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-N-methyl-6-morpholin-4-ylquinazoline-2,4-diamine
CID 176726195
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-methyl-6-prop-1-en-2-yl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidin-4-amine
CID 172777093
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-ethylpiperazin-1-yl)-7-methoxyquinazolin-4-amine
CID 176726106
4-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-2-(methylamino)pyrido[3,4-d]pyrimidin-6-yl]morpholin-3-one;N-[4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-6-pyrrolidin-1-ylpyrido[3,4-d]pyrimidin-2-yl]-3-(methylamino)propanamide
CID 170171269
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-3-(4-ethylpiperazin-1-yl)-1,7-naphthyridin-5-amine
CID 176726167
N-[1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-(4-cyclopropylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 176726101
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2,6-dimethyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-amine
CID 155687026
N-[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]-2-chloro-6-cyclopropylsulfonyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-amine
CID 155687013

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-5-pyrrolidin-1-yl-2-(sulfamoylamino)pyrido[3,4-d]pyrimidine?
The IUPAC name of 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-5-pyrrolidin-1-yl-2-(sulfamoylamino)pyrido[3,4-d]pyrimidine (CID 170172078) is 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-5-pyrrolidin-1-yl-2-(sulfamoylamino)pyrido[3,4-d]pyrimidine.
What is the SMILES notation for 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-5-pyrrolidin-1-yl-2-(sulfamoylamino)pyrido[3,4-d]pyrimidine?
The canonical SMILES for 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-5-pyrrolidin-1-yl-2-(sulfamoylamino)pyrido[3,4-d]pyrimidine is CC(Nc1nc(NS(N)(=O)=O)nc2cncc(N3CCCC3)c12)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-5-pyrrolidin-1-yl-2-(sulfamoylamino)pyrido[3,4-d]pyrimidine?
The InChIKey is XKSKIZQZWAYQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N8O2S/c1-11(12-6-13(20(21,22)23)8-14(24)7-12)27-18-17-15(28-19(29-18)30-34(25,32)33)9-26-10-16(17)31-4-2-3-5-31/h6-11H,2-5,24H2,1H3,(H2,25,32,33)(H2,27,28,29,30).
What are the key properties of 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-5-pyrrolidin-1-yl-2-(sulfamoylamino)pyrido[3,4-d]pyrimidine?
4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-5-pyrrolidin-1-yl-2-(sulfamoylamino)pyrido[3,4-d]pyrimidine has a molecular weight of 496.52 g/mol, XLogP of 3.01, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-amino-5-(trifluoromethyl)phenyl]ethylamino]-5-pyrrolidin-1-yl-2-(sulfamoylamino)pyrido[3,4-d]pyrimidine is sourced from PubChem (CID 170172078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).